3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

C44H46N2O8 — CID 19069170

IUPAC3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C2CCCC2)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C1CCCC1
InChIInChI=1S/C44H46N2O8/c47-41(45(31-11-7-8-12-31)27-29-19-23-35(24-20-29)53-33-15-3-1-4-16-33)37-38(40(44(51)52)39(37)43(49)50)42(48)46(32-13-9-10-14-32)28-30-21-25-36(26-22-30)54-34-17-5-2-6-18-34/h1-6,15-26,31-32,37-40H,7-14,27-28H2,(H,49,50)(H,51,52)
InChIKeyJSZDCPKBSNNNMF-UHFFFAOYSA-N
MW730.86 g/mol
LogP8.16
Rot. Bonds14

About 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid

3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (PubChem CID 19069170) has the molecular formula C44H46N2O8 and a molecular weight of 730.86 g/mol. Its IUPAC name is 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
PubChem CID19069170
Molecular FormulaC44H46N2O8
Molecular Weight730.86 g/mol
Exact Mass730.33
IUPAC Name3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
SMILESO=C(O)C1C(C(=O)O)C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C2CCCC2)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C1CCCC1
InChIInChI=1S/C44H46N2O8/c47-41(45(31-11-7-8-12-31)27-29-19-23-35(24-20-29)53-33-15-3-1-4-16-33)37-38(40(44(51)52)39(37)43(49)50)42(48)46(32-13-9-10-14-32)28-30-21-25-36(26-22-30)54-34-17-5-2-6-18-34/h1-6,15-26,31-32,37-40H,7-14,27-28H2,(H,49,50)(H,51,52)
InChIKeyJSZDCPKBSNNNMF-UHFFFAOYSA-N
XLogP8.16
TPSA133.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.86
LogP ≤ 58.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-propan-2-ylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 10508723
3,4-bis[[(2S)-butan-2-yl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770557
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-methoxycarbonylcyclobutane-1,2-dicarboxylic acid
CID 18942930
3,4-bis[[(1S)-2-cyclopropyl-1-phenylethyl]-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 67770792
3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069178
(1R,2R,3R,4R)-3,4-bis[2-methylsulfanylethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 18663890
3,4-bis[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,2-dicarboxylic acid
CID 19069334
2,4-bis[furan-2-ylmethyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048170
2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 19048165
trans-(1R,3R)-2-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-4-[(4-phenoxyphenyl)methyl-(thiophen-2-ylmethyl)carbamoyl]cyclobutane-1,3-dicarboxylic acid
CID 22872921
(1S,2S,3S,4S)-3,4-bis[(4-phenoxyphenyl)methyl-(propylcarbamoyl)amino]cyclobutane-1,2-dicarboxylic acid
CID 67771258
(1R,2R,3R,4R)-3,4-bis[(4-phenoxyphenyl)methyl-propylcarbamoyl]cyclobutane-1,2-dicarboxylic acid;pyrrolidine-2-carboxamide
CID 67601479

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The IUPAC name of 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid (CID 19069170) is 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The canonical SMILES for 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is O=C(O)C1C(C(=O)O)C(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C2CCCC2)C1C(=O)N(Cc1ccc(Oc2ccccc2)cc1)C1CCCC1.
What is the InChIKey of 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
The InChIKey is JSZDCPKBSNNNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H46N2O8/c47-41(45(31-11-7-8-12-31)27-29-19-23-35(24-20-29)53-33-15-3-1-4-16-33)37-38(40(44(51)52)39(37)43(49)50)42(48)46(32-13-9-10-14-32)28-30-21-25-36(26-22-30)54-34-17-5-2-6-18-34/h1-6,15-26,31-32,37-40H,7-14,27-28H2,(H,49,50)(H,51,52).
What are the key properties of 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid?
3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid has a molecular weight of 730.86 g/mol, XLogP of 8.16, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[cyclopentyl-[(4-phenoxyphenyl)methyl]carbamoyl]cyclobutane-1,2-dicarboxylic acid is sourced from PubChem (CID 19069170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).